(5S,9aS,9bS)-5-(2H-1,3-benzodioxol-4-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 596330
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1c3OCOc3ccc1)Cc1cnccc1)CCC2
• Canonical SMILES: O=C1N(Cc2cccnc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cccc2c1OCO2
• InChI: InChI=1S/C22H23N3O3/c26-21-22-7-3-9-25(22)18(17-5-1-6-19-20(17)28-14-27-19)10-16(22)13-24(21)12-15-4-2-8-23-11-15/h1-2,4-6,8,11,16,18H,3,7,9-10,12-14H2/t16-,18-,22-/m0/s1
• InChIKey: QAIZAHZQKNWMRP-ZJBJCVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(2H-1,3-benzodioxol-4-yl)-2-(pyridin-3-ylmethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(2H-1,3-benzodioxol-4-yl)-2-(pyridin-3-ylmethyl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1,3-benzodioxol-4-yl)-2-(3-pyridinylmethyl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6116021
• LogD (pH = 7.4): 1.1816385
• Log P: 1.8107738
• Molar Refractivity: 103.0259 cm^3
• Polarizability: 40.448475 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -1.66
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 3